Premium
a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method
Author(s) -
Pouzard G.,
Rajzmann M.
Publication year - 1976
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270080512
Subject(s) - cndo/2 , electronegativity , a priori and a posteriori , computational chemistry , thermodynamics , molecule , chemistry , materials science , physics , organic chemistry , philosophy , epistemology
A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of 13 C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave functions.